4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C42H61ClN2O6 — CID 144647763

About 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 144647763) has the molecular formula C42H61ClN2O6 and a molecular weight of 725.41 g/mol. Its IUPAC name is 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 144647763
• Molecular Formula: C42H61ClN2O6
• Molecular Weight: 725.41 g/mol
• Exact Mass: 724.42
• IUPAC Name: 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2([C@@H](O)CNCc2ccc(Cl)cn2)CC1=O
• InChI: InChI=1S/C42H61ClN2O6/c1-24(2)35-29(46)19-42(32(47)23-44-22-26-10-9-25(43)21-45-26)18-13-28-27(36(35)42)11-12-31-40(28,7)16-14-30-39(5,6)33(15-17-41(30,31)8)51-34(48)20-38(3,4)37(49)50/h9-10,21,24,27-28,30-33,44,47H,11-20,22-23H2,1-8H3,(H,49,50)/t27?,28?,30?,31?,32-,33?,40?,41?,42?/m0/s1
• InChIKey: CAFYROKHFGTPBP-SEVNCVDKSA-N
• XLogP: 8.19
• TPSA: 125.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.41
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 144647763) is 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C3CCC2([C@@H](O)CNCc2ccc(Cl)cn2)CC1=O.

What is the InChIKey of 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is CAFYROKHFGTPBP-SEVNCVDKSA-N. The full InChI is InChI=1S/C42H61ClN2O6/c1-24(2)35-29(46)19-42(32(47)23-44-22-26-10-9-25(43)21-45-26)18-13-28-27(36(35)42)11-12-31-40(28,7)16-14-30-39(5,6)33(15-17-41(30,31)8)51-34(48)20-38(3,4)37(49)50/h9-10,21,24,27-28,30-33,44,47H,11-20,22-23H2,1-8H3,(H,49,50)/t27?,28?,30?,31?,32-,33?,40?,41?,42?/m0/s1.

What are the key properties of 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 725.41 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[(1R)-2-[(5-chloro-2-pyridinyl)methylamino]-1-hydroxyethyl]-5b,8,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 144647763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).